1-pentyl-3a,7a-dihydroindole-2,3-dione

C13H17NO2 — CID 69187227

IUPAC1-pentyl-3a,7a-dihydroindole-2,3-dione
SMILESCCCCCN1C(=O)C(=O)C2C=CC=CC21
InChIInChI=1S/C13H17NO2/c1-2-3-6-9-14-11-8-5-4-7-10(11)12(15)13(14)16/h4-5,7-8,10-11H,2-3,6,9H2,1H3
InChIKeyCDQRUAMKBJTGEG-UHFFFAOYSA-N
MW219.28 g/mol
LogP1.70
Rot. Bonds4

About 1-pentyl-3a,7a-dihydroindole-2,3-dione

1-pentyl-3a,7a-dihydroindole-2,3-dione (PubChem CID 69187227) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 1-pentyl-3a,7a-dihydroindole-2,3-dione.

Molecular Properties

Compound Name1-pentyl-3a,7a-dihydroindole-2,3-dione
PubChem CID69187227
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name1-pentyl-3a,7a-dihydroindole-2,3-dione
SMILESCCCCCN1C(=O)C(=O)C2C=CC=CC21
InChIInChI=1S/C13H17NO2/c1-2-3-6-9-14-11-8-5-4-7-10(11)12(15)13(14)16/h4-5,7-8,10-11H,2-3,6,9H2,1H3
InChIKeyCDQRUAMKBJTGEG-UHFFFAOYSA-N
XLogP1.70
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1-pentyl-3a,7a-dihydroindole-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-pentyl-3a,7a-dihydroindole-2,3-dione?
The IUPAC name of 1-pentyl-3a,7a-dihydroindole-2,3-dione (CID 69187227) is 1-pentyl-3a,7a-dihydroindole-2,3-dione.
What is the SMILES notation for 1-pentyl-3a,7a-dihydroindole-2,3-dione?
The canonical SMILES for 1-pentyl-3a,7a-dihydroindole-2,3-dione is CCCCCN1C(=O)C(=O)C2C=CC=CC21.
What is the InChIKey of 1-pentyl-3a,7a-dihydroindole-2,3-dione?
The InChIKey is CDQRUAMKBJTGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-2-3-6-9-14-11-8-5-4-7-10(11)12(15)13(14)16/h4-5,7-8,10-11H,2-3,6,9H2,1H3.
What are the key properties of 1-pentyl-3a,7a-dihydroindole-2,3-dione?
1-pentyl-3a,7a-dihydroindole-2,3-dione has a molecular weight of 219.28 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-3a,7a-dihydroindole-2,3-dione is sourced from PubChem (CID 69187227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).